# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:58:24 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2R,3S)-1,3-diamino-4-phenylbutan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](O)[C@@H](N)Cc1ccccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PKC  PKC  (2R,3S)-1,3-diamino-4-phenylbutan-2-ol  peptide  29  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PKC  N1   N  NH2   0  -0.780  -0.7071   1.6768  -0.2999
 PKC  C1   C  CH1   0  -0.118  -0.9273   0.2574  -0.0856
 PKC  C2   C  CH1   0   0.031  -2.3700  -0.1173   0.3186
 PKC  O1   O  OH1   0  -0.662  -2.4975  -1.5034   0.5573
 PKC  C3   C  CH2   0  -0.511   0.0815  -0.2445   0.9554
 PKC  C4   C  CR6   0   0.161   1.4978  -0.1552   0.4659
 PKC  C5   C  CR16  0  -0.308   2.2964   0.9511   0.7449
 PKC  C6   C  CR16  0  -0.312   2.0369  -1.1787  -0.3120
 PKC  C7   C  CR16  0  -0.245   3.5975   1.0323   0.2660
 PKC  C8   C  CR16  0  -0.242   3.3351  -1.1014  -0.7991
 PKC  C9   C  CR16  0  -0.277   4.1211   0.0070  -0.5115
 PKC  C10  C  CH2   0  -0.306  -3.3922   0.3668  -0.7072
 PKC  N2   N  NH2   0  -0.795  -4.7485   0.0096  -0.3217
 PKC  H1   H  HNH2  0   0.351  -1.2671   2.0199  -1.0685
 PKC  H2   H  HCH1  0   0.226  -0.7114  -0.2476  -1.0369
 PKC  H3   H  HCH1  0   0.211  -2.5877   0.3655   1.2812
 PKC  H4   H  HOH1  0   0.439  -2.4149  -1.9621  -0.2856
 PKC  H5   H  HCH2  0   0.234  -0.0367   0.3454   1.8710
 PKC  H6   H  HCH2  0   0.249  -0.1509  -1.2777   1.2148
 PKC  H7   H  HCR6  0   0.237   1.8963   1.7563   1.3492
 PKC  H8   H  HCR6  0   0.241   1.4321  -2.0501  -0.5388
 PKC  H9   H  HCR6  0   0.249   4.2045   1.8981   0.5000
 PKC  H10  H  HCR6  0   0.250   3.7344  -1.9092  -1.3993
 PKC  H11  H  HCR6  0   0.250   5.1346   0.0700  -0.8864
 PKC  H12  H  HCH2  0   0.195  -3.2595   1.4454  -0.8566
 PKC  H13  H  HCH2  0   0.215  -3.1713  -0.1035  -1.6730
 PKC  H14  H  HNH2  0   0.337  -5.0023   0.5224   0.5147
 PKC  H15  H  HNH2  0   0.336  -0.9922   2.2012   0.5195
 PKC  H16  H  HNH2  0   0.347  -5.3872   0.3327  -1.0370

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PKC  N1   C1   single    1.452  0.020  1.452
 PKC  N1   H1   single    0.890  0.020  1.040
 PKC  C1   C2   single    1.544  0.020  1.544
 PKC  C1   C3   single    1.534  0.020  1.534
 PKC  C1   H2   single    0.970  0.020  1.090
 PKC  C2   O1   single    1.412  0.020  1.412
 PKC  C2   C10  single    1.527  0.020  1.527
 PKC  C2   H3   single    0.970  0.020  1.090
 PKC  O1   H4   single    0.850  0.020  0.980
 PKC  C3   C4   single    1.501  0.020  1.501
 PKC  C3   H5   single    0.970  0.020  1.090
 PKC  C3   H6   single    0.970  0.020  1.090
 PKC  C4   C5   aromatic  1.393  0.020  1.393
 PKC  C4   C6   aromatic  1.394  0.020  1.394
 PKC  C5   C7   aromatic  1.389  0.020  1.389
 PKC  C5   H7   single    0.930  0.020  1.080
 PKC  C6   C8   aromatic  1.389  0.020  1.389
 PKC  C6   H8   single    0.930  0.020  1.080
 PKC  C7   C9   aromatic  1.389  0.020  1.389
 PKC  C7   H9   single    0.930  0.020  1.080
 PKC  C8   C9   aromatic  1.389  0.020  1.389
 PKC  C8   H10  single    0.930  0.020  1.080
 PKC  C9   H11  single    0.930  0.020  1.080
 PKC  C10  H12  single    0.970  0.020  1.090
 PKC  C10  H13  single    0.970  0.020  1.090
 PKC  C10  N2   single    1.455  0.020  1.455
 PKC  N2   H14  single    0.890  0.020  1.040
 PKC  N1   H15  single    0.890  0.020  1.040
 PKC  N2   H16  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PKC  H15  N1   H1   106.45  3.000
 PKC  H15  N1   C1   110.10  3.000
 PKC  H1   N1   C1   111.09  3.000
 PKC  H2   C1   C3   107.94  3.000
 PKC  H2   C1   C2   107.38  3.000
 PKC  C3   C1   C2   110.94  3.000
 PKC  H2   C1   N1   106.96  3.000
 PKC  C3   C1   N1   108.68  3.000
 PKC  C2   C1   N1   114.67  3.000
 PKC  H3   C2   C10  108.46  3.000
 PKC  H3   C2   O1   105.39  3.000
 PKC  C10  C2   O1   111.36  3.000
 PKC  H3   C2   C1   107.93  3.000
 PKC  C10  C2   C1   111.88  3.000
 PKC  O1   C2   C1   111.51  3.000
 PKC  H4   O1   C2   108.16  3.000
 PKC  H6   C3   H5   106.76  3.000
 PKC  H6   C3   C4   109.58  3.000
 PKC  H5   C3   C4   110.02  3.000
 PKC  H6   C3   C1   109.34  3.000
 PKC  H5   C3   C1   108.66  3.000
 PKC  C4   C3   C1   112.32  3.000
 PKC  C6   C4   C5   118.25  3.000
 PKC  C6   C4   C3   120.21  3.000
 PKC  C5   C4   C3   121.53  3.000
 PKC  H7   C5   C7   119.66  3.000
 PKC  H7   C5   C4   119.37  3.000
 PKC  C7   C5   C4   120.97  3.000
 PKC  H8   C6   C8   119.51  3.000
 PKC  H8   C6   C4   119.40  3.000
 PKC  C8   C6   C4   121.09  3.000
 PKC  H9   C7   C9   119.98  3.000
 PKC  H9   C7   C5   119.82  3.000
 PKC  C9   C7   C5   120.19  3.000
 PKC  H10  C8   C9   120.10  3.000
 PKC  H10  C8   C6   119.85  3.000
 PKC  C9   C8   C6   120.05  3.000
 PKC  H11  C9   C8   120.31  3.000
 PKC  H11  C9   C7   120.25  3.000
 PKC  C8   C9   C7   119.45  3.000
 PKC  H13  C10  H12  106.11  3.000
 PKC  H13  C10  N2   108.42  3.000
 PKC  H12  C10  N2   112.98  3.000
 PKC  N2   C10  C2   111.61  3.000
 PKC  H13  C10  C2   108.71  3.000
 PKC  H12  C10  C2   108.79  3.000
 PKC  H16  N2   H14  105.29  3.000
 PKC  H16  N2   C10  108.83  3.000
 PKC  H14  N2   C10  109.15  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PKC  CONST_01  C9   C7  C5   C4    0.00   0.0  0
 PKC  CONST_02  C9   C8  C6   C4    0.00   0.0  0
 PKC  CONST_03  C8   C6  C4   C5    0.00   0.0  0
 PKC  CONST_04  C8   C9  C7   C5    0.00   0.0  0
 PKC  CONST_05  C7   C5  C4   C6    0.00   0.0  0
 PKC  CONST_06  C7   C9  C8   C6    0.00   0.0  0
 PKC  CONST_07  C7   C5  C4   C3  180.00   0.0  0
 PKC  CONST_08  C8   C6  C4   C3  180.00   0.0  0
 PKC  CONST_09  H9   C7  C5   C4  180.00   0.0  0
 PKC  CONST_10  H10  C8  C6   C4  180.00   0.0  0
 PKC  CONST_11  H8   C6  C4   C5  180.00   0.0  0
 PKC  CONST_12  H11  C9  C7   C5  180.00   0.0  0
 PKC  CONST_13  H7   C5  C4   C6  180.00   0.0  0
 PKC  Var_01    C5   C4  C3   C1   93.97  30.0  2
 PKC  Var_02    H14  N2  C10  C2   66.71  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PKC  chir_01  C1  N1  C2  C3   positiv
 PKC  chir_02  C2  O1  C1  C10  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PKC  plan-1  C3   0.020
 PKC  plan-1  C4   0.020
 PKC  plan-1  C5   0.020
 PKC  plan-1  C6   0.020
 PKC  plan-1  C7   0.020
 PKC  plan-1  C8   0.020
 PKC  plan-1  C9   0.020
 PKC  plan-1  H7   0.020
 PKC  plan-1  H8   0.020
 PKC  plan-1  H9   0.020
 PKC  plan-1  H10  0.020
 PKC  plan-1  H11  0.020

